Quantification of cocaine in ternary mixtures using partial least squares regression applied to        <fc xmlns='http://www.wiley.com/namespaces/wiley'>Raman</fc>Raman        and        <fc xmlns='http://www.wiley.com/namespaces/wiley'>Fourier</fc>Fourier        transform infrared spectroscopy

Oliveira Penido Ciro Augusto Fernandes; Pacheco Marcos Tadeu Tavares; Novotny Etelvino Henrique; Lednev Igor K.; Silveira Landulfo

摘要

Abstract > The use of chemicals is often related to suicide attempts and acute poisoning, which account for a significant number of hospital admissions. The differential diagnosis of patients exposed to poisoning is intricate and varies according to the substance used. The identification of drugs and drug abuse in cases of poisoning often requires time‐consuming and complex techniques, such as chromatography. The use of vibrational spectroscopy such as Raman spectroscopy and Fourier transform infrared spectroscopy (FTIR) enables the quick identification of toxic substances using no reagents or markers. This study aims to apply these techniques in the long term to identify and quantify substances found at the locations of suicide attempts, poisonings, and even drug consumption sites, including crack samples containing a cocaine base and adulterants commonly seized in drug busts, such as caffeine, lidocaine, and sodium carbonate. In this study, Raman and FTIR spectra of ternary mixtures of crack with caffeine and sodium carbonate and crack with lidocaine and sodium carbonate were obtained. These spectra were used for building multivariate models based on partial least squares (PLS) for determining the composition of the samples quantitatively. High correlation coefficients ( <fi>r</fi> ??0.98) and small cross‐validation prediction errors (?6%) were obtained for both Raman and FTIR spectral models. The results showed that PLS regression enables crack quantification in ternary mixtures using both Raman and FTIR spectroscopy, allowing for quick medical intervention or determination of the cause of death in cases of cocaine toxicity. </abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> <div class="translation abstracttxt"> <span class="zhankaihshouqi fivelineshidden" id="abstract"> <span>机译：</span><abstract xmlns=”http://www.wiley.com/namespaces/wiley“type=“main”xml:lang=“en”><title type=“main”“>摘要>化学品的使用通常与自杀未遂和急性中毒有关，这在住院人数中占很大比例。中毒患者的鉴别诊断非常复杂，根据所用物质的不同而有所不同。在中毒情况下识别药物和药物滥用通常需要花费时间和时间复杂的技术，如色谱法。使用振动光谱，如拉曼光谱和傅里叶变换红外光谱（FTIR），可以不使用试剂或标记快速识别有毒物质。这项研究的目的是长期应用这些技术来识别和量化在自杀未遂、中毒、甚至吸毒场所发现的物质，包括含有可卡因碱的快克样本和通常在缉毒行动中缉获的掺假品，如咖啡因、利多卡因和碳酸钠。在本研究中，获得了裂纹与咖啡因和碳酸钠以及裂纹与利多卡因和碳酸钠的三元混合物的拉曼光谱和FTIR光谱。这些光谱用于建立基于偏最小二乘法（PLS）的多变量模型，以定量确定样品的成分。拉曼光谱模型和FTIR光谱模型均获得了较高的相关系数（<fi>r</fi>？；？0.98）和较小的交叉验证预测误差（；？6%）。结果表明，PLS回归能够使用拉曼光谱和FTIR光谱对三元混合物中的裂纹进行定量，从而在可卡因中毒的情况下进行快速医疗干预或确定死亡原因 </abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> </div> <div class="record"> <h2 class="all_title" id="enpatent33" >著录项</h2> <ul> <li> <span class="lefttit">来源</span> <div style="width: 86%;vertical-align: text-top;display: inline-block;"> <a href='/journal-foreign-35645/'>《Journal of Raman Spectroscopy: An International Journal for Original Work in All Aspects of Raman Spectroscopy, Including Higher Order Processes, and Also Brillouin- and Rayleigh Scattering》</a> <b style="margin: 0 2px;">|</b><span>2017年第12期</span><b style="margin: 0 2px;">|</b><span>共12页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Oliveira Penido Ciro Augusto Fernandes&option=202" target="_blank" rel="nofollow">Oliveira Penido Ciro Augusto Fernandes;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Pacheco Marcos Tadeu Tavares&option=202" target="_blank" rel="nofollow">Pacheco Marcos Tadeu Tavares;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Novotny Etelvino Henrique&option=202" target="_blank" rel="nofollow">Novotny Etelvino Henrique;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Lednev Igor K.&option=202" target="_blank" rel="nofollow">Lednev Igor K.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Silveira Landulfo&option=202" target="_blank" rel="nofollow">Silveira Landulfo;</a> </p> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zkzz" style="display: none;">展开▼</span> </div> </li> <li> <div style="display: flex;"> <span class="lefttit">作者单位</span> <div style="position: relative;margin-left: 3px;max-width: 639px;"> <div class="threelineshidden zhankaihshouqi" id="fOrgthree"> <p>Universidade Camilo Castelo Branco‐UNICASTELORua Carolina Fonseca 584 S?o Paulo SP 08230‐030 Brazil;</p> <p>Center for Innovation Technology and Education‐CITEUniversidade Anhembi Morumbi‐UAM Parque Tecnológico de S?o José dos CamposEstr. Dr. Altino Bondensan 500 S?o José dos Campos SP 12247‐016 Brazil;</p> <p>Brazilian Agricultural Research Corporation‐EMBRAPA SolosRua Jardim Botanico 1024 Rio de Janeiro RJ 22460‐000 Brazil;</p> <p>Department of ChemistryUniversity at Albany State University of New York‐SUNY1400 Washington Ave. Albany NY 12222 USA;</p> <p>Center for Innovation Technology and Education‐CITEUniversidade Anhembi Morumbi‐UAM Parque Tecnológico de S?o José dos CamposEstr. Dr. Altino Bondensan 500 S?o José dos Campos SP 12247‐016 Brazil;</p> </div> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zhdw" style="display: none;">展开▼</span> </div> </div> </li> <li > <span class="lefttit">收录信息</span> <span style="width: 86%;vertical-align: text-top;display: inline-block;"></span> </li> <li> <span class="lefttit">原文格式</span> <span>PDF</span> </li> <li> <span class="lefttit">正文语种</span> <span>eng</span> </li> <li> <span class="lefttit">中图分类</span> <span><a href="https://www.zhangqiaokeyan.com/clc/4724.html" title="光谱学">光谱学;</a></span> </li> <li class="antistop"> <span class="lefttit">关键词</span> <p style="width: 86%;vertical-align: text-top;"> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=crack&option=203" rel="nofollow">crack;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=intoxication&option=203" rel="nofollow">intoxication;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=multivariate regression&option=203" rel="nofollow">multivariate regression;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=partial least squares&option=203" rel="nofollow">partial least squares;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=quantification&option=203" rel="nofollow">quantification;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=vibrational spectroscopy&option=203" rel="nofollow">vibrational spectroscopy;</a> </p> <div class="translation"> 机译：裂纹中毒多元回归;偏最小二乘法;量化;振动光谱; </div> </li> </ul> </div> </div> <div class="literature cardcommon"> <div class="similarity "> <h3 class="all_title" id="enpatent66">相似文献</h3> <div class="similaritytab clearfix"> <ul> <li class="active" >外文文献</li> </ul> </div> <div class="similarity_details"> <ul > <li> <div> <b>1. </b><a class="enjiyixqcontent" 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Quantification of cocaine in ternary mixtures using partial least squares regression applied to RamanRaman and FourierFourier transform infrared spectroscopy

摘要